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All results from a given calculation for OClO (Chlorine dioxide)

using model chemistry: TPSSh/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at TPSSh/6-311G*
 hartrees
Energy at 0K-610.488065
Energy at 298.15K 
HF Energy-610.488065
Nuclear repulsion energy107.152790
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at TPSSh/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 864 833 8.07 53.11 0.25 0.40
2 A1 407 392 20.57 6.72 0.70 0.82
3 B2 987 951 62.66 12.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1129.3 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1087.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at TPSSh/6-311G*
ABC
1.65732 0.30580 0.25816

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.378
O2 0.000 1.313 -0.402
O3 0.000 -1.313 -0.402

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.52711.5271
O21.52712.6255
O31.52712.6255

picture of Chlorine dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Cl1 O3 118.546
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.798      
2 O -0.399      
3 O -0.399      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.129 2.129
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.316 0.000 0.000
y 0.000 5.510 0.000
z 0.000 0.000 2.086


<r2> (average value of r2) Å2
<r2> 47.303
(<r2>)1/2 6.878